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CHEMDIV-ZINC02922700

 MMsINC code: MMs00891596
Type: Neutral
Formula: C19H33NO2
SMILES:   O(C(C)C)c1ccc(cc1)C(O)(CCC)CCN(CC)CC
InChI:   InChI=1/C19H33NO2/c1-6-13-19(21,14-15-20(7-2)8-3)17-9-11-18(12-10-17)22-16(4)5/h9-12,16,21H,6-8,13-15H2,1-5H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.4372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.478 g/mol  logS: -3.65898  SlogP: 4.5049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0719777  Sterimol/B1: 2.17122  Sterimol/B2: 3.62212  Sterimol/B3: 3.97145
  Sterimol/B4: 9.93432  Sterimol/L: 17.3046 
 
 Surface and Volume Properties
  Accessible surface: 629.584  Positive charged surface: 459.694  Negative charged surface: 169.889  Volume: 345.125
  Hydrophobic surface: 485.747  Hydrophilic surface: 143.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00891597
CHEMDIV-ZINC02922700